CID 19910813

2413884-99-6

Structural Information

Molecular Formula

C₇H₁₆N₂

SMILES

C1CC(CCC(C1)N)N

InChI

InChI=1S/C7H16N2/c8-6-2-1-3-7(9)5-4-6/h6-7H,1-5,8-9H2

InChIKey

LTYYPHXVTIFFLQ-UHFFFAOYSA-N

Compound name

cycloheptane-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 128.13135 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	129.13863	124.7
[M+Na]+	151.12057	127.1
[M-H]-	127.12407	127.8
[M+NH4]+	146.16517	144.1
[M+K]+	167.09451	130.5
[M+H-H2O]+	111.12861	119.2
[M+HCOO]-	173.12955	145.4
[M+CH3COO]-	187.14520	178.0
[M+Na-2H]-	149.10602	128.5
[M]+	128.13080	113.7
[M]-	128.13190	113.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe